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Ca2RuO6

Alexandria ALEX

Alex-ID: agm003487435 · Space group: C2/m (#12)

Basic Information

Formula
Ca2RuO6
Alex-ID
agm003487435
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.23
ų
Cell a
3.6221
Å
Cell b
5.6457
Å
Cell c
6.2397
Å
α angle
116.90
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2RuO6
Ca
2.00 · 22.2%
Ru
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3194
eV/atom
Formation energy
-1.8727
eV/atom
Corrected total energy
-59.8831
eV
Raw total energy
-55.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.6484
Total magnetisation
3.9631
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

CaO8 Ca3RuO6 Ca(RuO4)3

Computed at

2022-03-10 09:40:05.323556

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003487435).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003487435
data_agm003487435
_cell_length_a     3.62214
_cell_length_b     5.64574
_cell_length_c     6.23971
_cell_angle_alpha  116.89804
_cell_angle_beta   102.79726
_cell_angle_gamma  90.00000
_cell_volume       110.22934
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.67734 0.67108 0.34215 1.00000
  Ca2 Ca 0.32266 0.32892 0.65785 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15160 0.36960 0.28244 1.00000
  O2 O 0.84840 0.08716 0.71756 1.00000
  O3 O 0.84840 0.63040 0.71756 1.00000
  O4 O 0.50000 0.20313 1.00000 1.00000
  O5 O 0.15160 0.91284 0.28244 1.00000
  O6 O 0.50000 0.79687 0.00000 1.00000
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